Ab initio study of the O(1D) + CH4(X1A1)→OH(X2Π) + CH3(X2A″2) reaction: Ground and excited potential energy surfaces

Journal of Chemical Physics

Volumn 119, Issue 18, 2003, Pages 9504-9512

  Hernando, Jordi ^a,c   Millán, Judith ^b   Sayos R ^a   González, Miguel ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b UNIVERSITY OF LA RIOJA   (Spain)

^c UNIVERSITY OF TWENTE   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; DISSOCIATION; ELECTRONIC STRUCTURE; EXCITONS; GROUND STATE; METHANE; POTENTIAL ENERGY;

BARRIERLESS INSERTION; ENERGY BARRIER; REACTANTS;

REACTION KINETICS;

EID: 0345098395     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1615766     Document Type: Article

References (43)

1. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, J. Phys. Chem. Ref. Data 14, 1 (1985).
2. J. R. Wiesenfeld, Acc. Chem. Res. 15, 110 (1982).
3. P. Warneck, Chemistry of the Natural Atmosphere (Academic, San Diego, 1988).
4. E. B. Burnett and C. R. Burnett, J. Atmos. Chem. 21, 13 (1995).
5. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, M. J. Rossi, and J. Troe, J. Phys. Chem. Ref. Data 28, 191 (1999), and references therein.
6. A. C. Luntz, J. Chem. Phys. 73, 1143 (1980).
7. P. M. Aker, J. J. A. O'Brien, and J. J. Sloan, J. Chem. Phys. 84, 745 (1986).
8. S. G. Cheskis, A. A. Iogansen, P. V. Kulakov, I. Yu. Razuvaer, O. M. Sarkisov, and A. A. Titov, Chem. Phys. Lett. 155, 37 (1989).
9. C. R. Park and J. R. Wiessenfeld, J. Chem. Phys. 95 8166 (1991).
10. Y. Rudich, Y. Hurwitz, G. J. Frost, V. Vaida, and R. Naaman, J. Chem. Phys. 99, 4500 (1993).
11. M. González, J. Hernando, R. Sayós, M. P. Puyuelo, P. A. Enríquez, J. Guallar, and I. Baños, Faraday Discuss. 108, 453 (1997).
12. S. Wada and K. Obi, J. Phys. Chem. A 102, 3481 (1998).
13. M. González, M. P. Puyuelo, J. Hernando, R. Sayóos, P. A. Enríquez, J. Guallar, and I. Baños, J. Phys. Chem. A 104, 521 (2000).
14. M. Brouard, S. P. Duxon, and J. P. Simons, Isr. J. Chem. 34, 67 (1994).
15. M. Brouard and J. P. Simons, in The Chemical Dynamics and Kinetics of Small Radicals, Part II, edited by K. Liu and A. Wagner (World Scientific, Singapore, 1995), p. 795.
16. M. Brouard, H. M. Lambert, J. Short, and J. P. Simons, J. Phys. Chem. 99, 13571 (1995).
17. M. Brouard, H. M. Lambert, C. L. Russell, J. Short, and J. P. Simons, Faraday Discuss. 102, 179 (1995).
18. J. P. Simons, J. Chem. Soc., Faraday Trans. 93, 4095 (1997).
19. J. J. Lin, J. Shu, Y. T. Lee, and X. Yang, J. Chem. Phys. 113, 5287 (2000).
20. T. Suzuki and E. Hirota, J. Chem. Phys. 98, 2387 (1993).
21. R. Schott, J. Schlütter, M. Olzmann, and K. Kleinermanns, J. Chem. Phys. 102, 8371 (1995).
22. H. Arai, S. Kato, and S. Koda, J. Phys. Chem. 98, 12 (1994).
23. M. González, J. Hernando, I. Baños, and R. Sayós, J. Chem. Phys. 111, 8913 (1999), and references therein.
24. M. González, J. Hernando, M. P. Puyuelo, and R. Sayós, J. Chem. Phys. 113, 6748 (2000).
25. R. Sayós, J. Hernando, M. P. Puyuelo, P. A. Enriquez, and M. González, Phys. Chem. Chem. Phys. 4, 288 (2002).
26. Y.-T. Hsu, J.-H. Wang, and K. Liu, J. Chem. Phys. 107, 2351 (1997).
27. M. Alagia, N. Balucani, L. Cartechini, P. Casavecchia, E. H. van Kleef, G. G. Volpi, P. J. Kuntz, and J. J. Sloan, J. Chem. Phys. 108, 6698 (1998).
28. Y.-T. Hsu, K. Liu, L. A. Pederson, and G. C. Schatz, J. Chem. Phys. 111, 7931 (1999).
29. G. C. Schatz, A. Papaioannou, L. A. Pederson, L. B. Harding, T. Hollebeek, T. S. Ho, and H. Rabitz, J. Chem. Phys. 107, 2340 (1997).
30. K. Drukker and G. C. Schatz, J. Chem. Phys. 111, 2451 (1999).
31. S. K. Gray, C. Petrongolo, K. Drukker, and G. C. Schatz, J. Phys. Chem. A 103, 9448 (1999).
32. F. J. Aoiz, L. Bañares, M. Brouard, J. F. Castillo, and V. J. Herrero, J. Chem. Phys. 113, 5339 (2000).
33. L. Salem and C. Rowland, Angew. Chem., Int. Ed. Engl. 11, 92 (1972).
34. B. O. Roos, Adv. Chem. Phys. 69, 399 (1987).
35. K. Andersson and B. O. Roos, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), Part I, p. 55.
36. MOLCAS, Version 4.1, K. Andersson, M. R. A. Blomberg, M. P. Fülscher et al. (Lund University, Sweden, 1998).
37. M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
38. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
39. 1A PESs. A direct link to this document may be found in the online article's HTML reference section. This document may also be retrieved via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html) or from ftp.aip.org in the director /epaps/. See the EPAPS homepage for more information.
40. T. S. Ho, T. Hollebeek, H. Rabitz, L. B. Harding, and G. C. Schatz, J. Chem. Phys. 105, 10472 (1996).
41. M. González, M. P. Puyuelo, J. Hernando, R. Sayós, P. A. Enríquez, and J. Guallar, J. Phys. Chem. A 105, 9834 (2001).
42. M. González, M. P. Puyuelo, J. Hernando, R. Martínez, R. Sayós, and P. A. Enríquez, Chem. Phys. Lett. 346, 69 (2001).
43. M. R. Hoffmann and G. C. Schatz, J. Chem. Phys. 113, 9456 (2000).